2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol

C22H34F2N4O — CID 154690525

IUPAC2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol
SMILES[H]/N=C/C(=CN)c1cc(CCC)c(/C(CN)=C(/CC)NC(CC)CO)cc1C(F)F
InChIInChI=1S/C22H34F2N4O/c1-4-7-14-8-17(15(10-25)11-26)19(22(23)24)9-18(14)20(12-27)21(6-3)28-16(5-2)13-29/h8-11,16,22,25,28-29H,4-7,12-13,26-27H2,1-3H3/b15-11?,21-20-,25-10+
InChIKeyGNQOREFZKVWQTN-KBNONXHISA-N
MW408.54 g/mol
LogP3.97
Rot. Bonds12

About 2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol

2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol (PubChem CID 154690525) has the molecular formula C22H34F2N4O and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol
PubChem CID154690525
Molecular FormulaC22H34F2N4O
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol
SMILES[H]/N=C/C(=CN)c1cc(CCC)c(/C(CN)=C(/CC)NC(CC)CO)cc1C(F)F
InChIInChI=1S/C22H34F2N4O/c1-4-7-14-8-17(15(10-25)11-26)19(22(23)24)9-18(14)20(12-27)21(6-3)28-16(5-2)13-29/h8-11,16,22,25,28-29H,4-7,12-13,26-27H2,1-3H3/b15-11?,21-20-,25-10+
InChIKeyGNQOREFZKVWQTN-KBNONXHISA-N
XLogP3.97
TPSA108.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol?
The IUPAC name of 2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol (CID 154690525) is 2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol is [H]/N=C/C(=CN)c1cc(CCC)c(/C(CN)=C(/CC)NC(CC)CO)cc1C(F)F.
What is the InChIKey of 2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol?
The InChIKey is GNQOREFZKVWQTN-KBNONXHISA-N. The full InChI is InChI=1S/C22H34F2N4O/c1-4-7-14-8-17(15(10-25)11-26)19(22(23)24)9-18(14)20(12-27)21(6-3)28-16(5-2)13-29/h8-11,16,22,25,28-29H,4-7,12-13,26-27H2,1-3H3/b15-11?,21-20-,25-10+.
What are the key properties of 2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol?
2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol has a molecular weight of 408.54 g/mol, XLogP of 3.97, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-1-amino-2-[4-(1-amino-3-iminoprop-1-en-2-yl)-5-(difluoromethyl)-2-propylphenyl]pent-2-en-3-yl]amino]butan-1-ol is sourced from PubChem (CID 154690525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).